(8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate

C27H18N2O3 — CID 155553223

IUPAC(8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
SMILESCC(=O)OC1=C(c2cccc3cnccc23)Oc2cc3ccccc3cc2-n2cccc21
InChIInChI=1S/C27H18N2O3/c1-17(30)31-27-23-10-5-13-29(23)24-14-18-6-2-3-7-19(18)15-25(24)32-26(27)22-9-4-8-20-16-28-12-11-21(20)22/h2-16H,1H3
InChIKeyQQMKSGOWIOLTEN-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.96
Rot. Bonds2

About (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate

(8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate (PubChem CID 155553223) has the molecular formula C27H18N2O3 and a molecular weight of 418.45 g/mol. Its IUPAC name is (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate.

Molecular Properties

Compound Name(8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
PubChem CID155553223
Molecular FormulaC27H18N2O3
Molecular Weight418.45 g/mol
Exact Mass418.13
IUPAC Name(8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
SMILESCC(=O)OC1=C(c2cccc3cnccc23)Oc2cc3ccccc3cc2-n2cccc21
InChIInChI=1S/C27H18N2O3/c1-17(30)31-27-23-10-5-13-29(23)24-14-18-6-2-3-7-19(18)15-25(24)32-26(27)22-9-4-8-20-16-28-12-11-21(20)22/h2-16H,1H3
InChIKeyQQMKSGOWIOLTEN-UHFFFAOYSA-N
XLogP5.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate?
The IUPAC name of (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate (CID 155553223) is (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate.
What is the SMILES notation for (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate?
The canonical SMILES for (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate is CC(=O)OC1=C(c2cccc3cnccc23)Oc2cc3ccccc3cc2-n2cccc21.
What is the InChIKey of (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate?
The InChIKey is QQMKSGOWIOLTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O3/c1-17(30)31-27-23-10-5-13-29(23)24-14-18-6-2-3-7-19(18)15-25(24)32-26(27)22-9-4-8-20-16-28-12-11-21(20)22/h2-16H,1H3.
What are the key properties of (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate?
(8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate has a molecular weight of 418.45 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate is sourced from PubChem (CID 155553223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).